ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006125
RECORD_TITLE: ALPHA,ALPHA,ALPHA-TRICHLOROTOLUENE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: ALPHA,ALPHA,ALPHA-TRICHLOROTOLUENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₅Cl₃
CH$EXACT_MASS: 193.94568
CH$SMILES: c(c1)ccc(c1)C(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
CH$LINK: INCHIKEY XEMRAKSQROQPBR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1020148

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0bt9-0900000000-68218fc31dec15255a57
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  89 12.64 126
  97 2.17 22
  99 1.76 18
  117 1.26 13
  119 1.09 11
  123 4.54 45
  124 3.36 34
  125 2.83 28
  126 1.31 13
  159 99.99 999
  160 7.52 75
  161 65.91 659
  162 4.94 49
  163 10.4 104
  194 2.03 20
  196 2.5 25
//